2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole

C20H18N4O2 — CID 51085966

IUPAC2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole
SMILESCc1nnc(C2Cc3ccccc3CN2Cc2nc3ccccc3o2)o1
InChIInChI=1S/C20H18N4O2/c1-13-22-23-20(25-13)17-10-14-6-2-3-7-15(14)11-24(17)12-19-21-16-8-4-5-9-18(16)26-19/h2-9,17H,10-12H2,1H3
InChIKeyKRZZUHDVIQKCGD-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.82
Rot. Bonds3

About 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole

2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole (PubChem CID 51085966) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole
PubChem CID51085966
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole
SMILESCc1nnc(C2Cc3ccccc3CN2Cc2nc3ccccc3o2)o1
InChIInChI=1S/C20H18N4O2/c1-13-22-23-20(25-13)17-10-14-6-2-3-7-15(14)11-24(17)12-19-21-16-8-4-5-9-18(16)26-19/h2-9,17H,10-12H2,1H3
InChIKeyKRZZUHDVIQKCGD-UHFFFAOYSA-N
XLogP3.82
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidin-4-amine
CID 124575977
2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
CID 51085957
2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 96997094
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 87011107
2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 129403045
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 112842803
4-chloro-6-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
CID 95143537
2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
CID 51085970
2-[(3R)-2-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 52538369
2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
CID 52537868
2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
CID 67987635
2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
CID 55829416

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole (CID 51085966) is 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole is Cc1nnc(C2Cc3ccccc3CN2Cc2nc3ccccc3o2)o1.
What is the InChIKey of 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole?
The InChIKey is KRZZUHDVIQKCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-22-23-20(25-13)17-10-14-6-2-3-7-15(14)11-24(17)12-19-21-16-8-4-5-9-18(16)26-19/h2-9,17H,10-12H2,1H3.
What are the key properties of 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole?
2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole has a molecular weight of 346.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 51085966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).